Flow object JSON
{
"flow_object_id": "fo-a80d3eed8017b809",
"prefLabel": [
{
"@value": "Reaction Products Of Neodecanoic Acid (or Neodecanoyl Chloride Derived From Neodecanoic Acid) And 1,1,3,3-tetramethylbutyl Hydroperoxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1,1,3,3-Tetramethylbutyl perneodecanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,1,3,3-Tetramethylbutyl peroxyneodecanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4,4-Trimethylpentyl-2-peroxy neodecanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Neodecaneperoxoic acid, 1,1,3,3-tetramethylbutyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Perocta ND",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "tert-Octyl peroxyneodecanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox 151C70",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox 151W50",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox 423C70",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:51240-95-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C18H34O4",
"C18H36O3"
],
"attested_by": {
"C18H34O4": [
"enrich_references.pubchem_semantic"
],
"C18H36O3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6452377",
"CID:73557412"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"CRJIYMRJTJWVLU-UHFFFAOYSA-N",
"NWGNVAMBNXCDMP-UHFFFAOYSA-N",
"XTJYGTVCDMNODS-UHFFFAOYSA-N"
],
"attested_by": {
"CRJIYMRJTJWVLU-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic"
],
"NWGNVAMBNXCDMP-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic"
],
"XTJYGTVCDMNODS-UHFFFAOYSA-N": [
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6452377",
"CID:73557412"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,1,3,3-Tetramethylbutyl peroxyneodecanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C"
]
}
],
"attested_by": {
"CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C18H36O3/c1-16(2,3)13-11-9-10-12-15(19)20-21-18(7,8)14-17(4,5)6/h9-14H2,1-8H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,1,3,3-Tetramethylbutyl peroxyneodecanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C"
]
}
],
"attested_by": {
"InChI=1S/C18H36O3/c1-16(2,3)13-11-9-10-12-15(19)20-21-18(7,8)14-17(4,5)6/h9-14H2,1-8H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1,1,3,3-Tetramethylbutyl peroxyneodecanoate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,1,3,3-Tetramethylbutyl peroxyneodecanoate"
]
},
"attested_by": {
"1,1,3,3-Tetramethylbutyl peroxyneodecanoate": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.051.871",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6452377;CAS:51240-95-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[51240-95-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=51240-95-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"51240-95-0"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID20933604",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6452377;CAS:51240-95-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[51240-95-0]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID90965533",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:73557412;CAS:51240-95-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[51240-95-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6452377",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6452377;CAS:51240-95-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[51240-95-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/73557412",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:73557412;CAS:51240-95-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[51240-95-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q82909434",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6452377;CAS:51240-95-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[51240-95-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q82947771",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:73557412;CAS:51240-95-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[51240-95-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "21982dba-1b99-4c83-a0c7-52f9ee444a7a",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"51240-95-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=51240-95-0"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"257-077-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=257-077-0"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}